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	hartrees
Energy at 0K	-556.539285
Energy at 298.15K	-556.549639
HF Energy	-556.539285
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3071	3011	49.35
2	A₁	2999	2940	1.86
3	A₁	2987	2928	72.29
4	A₁	1508	1478	2.71
5	A₁	1493	1464	1.32
6	A₁	1410	1383	1.17
7	A₁	1310	1284	12.42
8	A₁	1090	1069	0.07
9	A₁	985	966	3.17
10	A₁	672	659	0.09
11	A₁	324	318	0.90
12	A₁	135	132	0.34
13	A₂	3082	3022	0.00
14	A₂	3033	2974	0.00
15	A₂	1496	1466	0.00
16	A₂	1255	1230	0.00
17	A₂	1028	1008	0.00
18	A₂	781	766	0.00
19	A₂	247	243	0.00
20	A₂	65	64	0.00
21	B₁	3082	3021	71.70
22	B₁	3029	2970	32.46
23	B₁	1495	1466	13.32
24	B₁	1261	1237	0.05
25	B₁	1052	1032	0.14
26	B₁	798	783	9.44
27	B₁	244	240	0.22
28	B₁	46	45	0.79
29	B₂	3071	3011	12.97
30	B₂	2998	2939	64.27
31	B₂	2987	2928	1.42
32	B₂	1507	1478	0.36
33	B₂	1485	1456	9.35
34	B₂	1408	1381	1.72
35	B₂	1271	1246	62.86
36	B₂	1041	1020	4.68
37	B₂	981	961	5.33
38	B₂	666	653	2.25
39	B₂	332	325	1.11

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.571
C2	0.000	1.400	-0.623
C3	0.000	-1.400	-0.623
C4	0.000	2.735	0.127
C5	0.000	-2.735	0.127
H6	0.890	1.318	-1.265
H7	-0.890	1.318	-1.265
H8	0.890	-1.318	-1.265
H9	-0.890	-1.318	-1.265
H10	0.000	3.570	-0.589
H11	0.000	-3.570	-0.589
H12	-0.890	2.830	0.765
H13	0.890	2.830	0.765
H14	0.890	-2.830	0.765
H15	-0.890	-2.830	0.765

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8400	1.8400	2.7703	2.7703	2.4290	2.4290	2.4290	2.4290	3.7535	3.7535	2.9728	2.9728	2.9728	2.9728
C2	1.8400		2.8008	1.5304	4.2024	1.1009	1.1009	2.9316	2.9316	2.1699	4.9706	2.1820	2.1820	4.5401	4.5401
C3	1.8400	2.8008		4.2024	1.5304	2.9316	2.9316	1.1009	1.1009	4.9706	2.1699	4.5401	4.5401	2.1820	2.1820
C4	2.7703	1.5304	4.2024		5.4691	2.1767	2.1767	4.3764	4.3764	1.1000	6.3450	1.0991	1.0991	5.6711	5.6711
C5	2.7703	4.2024	1.5304	5.4691		4.3764	4.3764	2.1767	2.1767	6.3450	1.1000	5.6711	5.6711	1.0991	1.0991
H6	2.4290	1.1009	2.9316	2.1767	4.3764		1.7804	2.6358	3.1807	2.5145	5.0142	3.0946	2.5313	4.6179	4.9491
H7	2.4290	1.1009	2.9316	2.1767	4.3764	1.7804		3.1807	2.6358	2.5145	5.0142	2.5313	3.0946	4.9491	4.6179
H8	2.4290	2.9316	1.1009	4.3764	2.1767	2.6358	3.1807		1.7804	5.0142	2.5145	4.9491	4.6179	2.5313	3.0946
H9	2.4290	2.9316	1.1009	4.3764	2.1767	3.1807	2.6358	1.7804		5.0142	2.5145	4.6179	4.9491	3.0946	2.5313
H10	3.7535	2.1699	4.9706	1.1000	6.3450	2.5145	2.5145	5.0142	5.0142		7.1401	1.7808	1.7808	6.6017	6.6017
H11	3.7535	4.9706	2.1699	6.3450	1.1000	5.0142	5.0142	2.5145	2.5145	7.1401		6.6017	6.6017	1.7808	1.7808
H12	2.9728	2.1820	4.5401	1.0991	5.6711	3.0946	2.5313	4.9491	4.6179	1.7808	6.6017		1.7800	5.9330	5.6597
H13	2.9728	2.1820	4.5401	1.0991	5.6711	2.5313	3.0946	4.6179	4.9491	1.7808	6.6017	1.7800		5.6597	5.9330
H14	2.9728	4.5401	2.1820	5.6711	1.0991	4.6179	4.9491	2.5313	3.0946	6.6017	1.7808	5.9330	5.6597		1.7800
H15	2.9728	4.5401	2.1820	5.6711	1.0991	4.9491	4.6179	3.0946	2.5313	6.6017	1.7808	5.6597	5.9330	1.7800

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	108.908	S1	C2	H6	109.714
S1	C2	H7	109.714	S1	C3	C5	108.908
S1	C3	H8	109.714	S1	C3	H9	109.714
C2	S1	C3	105.617	C2	C4	H10	109.373
C2	C4	H12	109.817	C2	C4	H13	109.817
C3	C5	H11	109.373	C3	C5	H14	109.817
C3	C5	H15	109.817	C4	C2	H6	109.568
C4	C2	H7	109.568	C5	C3	H8	109.568
C5	C3	H9	109.568	H6	C2	H7	109.355
H8	C3	H9	109.355	H10	C4	H12	109.519
H10	C4	H13	109.519	H11	C5	H14	109.519
H11	C5	H15	109.519	H12	C4	H13	108.780
H14	C5	H15	108.780

All results from a given calculation for C₂H₅SC₂H₅ (Diethyl sulfide)

using model chemistry: B97D3/6-31G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	S	0.075
2	C	-0.401
3	C	-0.401
4	C	-0.466
5	C	-0.466
6	H	0.168
7	H	0.168
8	H	0.168
9	H	0.168
10	H	0.156
11	H	0.156
12	H	0.168
13	H	0.168
14	H	0.168
15	H	0.168

<r²>	228.061
(<r²>)^1/2	15.102

All results from a given calculation for C2H5SC2H5 (Diethyl sulfide)

using model chemistry: B97D3/6-31G*

States and conformations

All results from a given calculation for C₂H₅SC₂H₅ (Diethyl sulfide)